USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= -0.445 X(o=-0.44,f=-0.82) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.047 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-0.00112 K(o=-0.0011,f=-0.54) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00976) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N GLU A 2 6.909 -2.708 -4.128 1.00 0.00 N ATOM 14 CA GLU A 2 6.479 -3.056 -5.458 1.00 0.00 C ATOM 15 C GLU A 2 7.306 -4.217 -5.899 1.00 0.00 C ATOM 16 O GLU A 2 8.146 -4.720 -5.152 1.00 0.00 O ATOM 17 CB GLU A 2 6.674 -1.922 -6.480 1.00 0.00 C ATOM 18 CG GLU A 2 5.703 -0.766 -6.255 1.00 0.00 C ATOM 19 CD GLU A 2 6.085 0.376 -7.188 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.219 0.339 -7.737 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.249 1.300 -7.364 1.00 0.00 O ATOM 0 HA GLU A 2 5.412 -3.274 -5.418 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.697 -1.552 -6.417 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.539 -2.316 -7.487 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.680 -1.088 -6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.741 -0.436 -5.217 1.00 0.00 H new ATOM 28 N ASN A 3 7.078 -4.673 -7.143 1.00 0.00 N ATOM 29 CA ASN A 3 7.833 -5.788 -7.656 1.00 0.00 C ATOM 30 C ASN A 3 9.194 -5.256 -8.042 1.00 0.00 C ATOM 31 O ASN A 3 9.360 -4.062 -8.289 1.00 0.00 O ATOM 32 CB ASN A 3 7.192 -6.447 -8.903 1.00 0.00 C ATOM 33 CG ASN A 3 6.361 -5.457 -9.719 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.794 -4.344 -9.997 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.126 -5.877 -10.110 1.00 0.00 N ATOM 0 H ASN A 3 6.388 -4.285 -7.786 1.00 0.00 H new ATOM 0 HA ASN A 3 7.874 -6.556 -6.884 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.976 -6.866 -9.533 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.559 -7.277 -8.588 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.525 -5.258 -10.654 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.802 -6.811 -9.859 1.00 0.00 H new ATOM 42 N THR A 4 10.206 -6.154 -8.099 1.00 0.00 N ATOM 43 CA THR A 4 11.545 -5.718 -8.449 1.00 0.00 C ATOM 44 C THR A 4 11.763 -6.017 -9.911 1.00 0.00 C ATOM 45 O THR A 4 12.789 -5.650 -10.482 1.00 0.00 O ATOM 46 CB THR A 4 12.631 -6.425 -7.663 1.00 0.00 C ATOM 47 OG1 THR A 4 12.536 -7.837 -7.853 1.00 0.00 O ATOM 48 CG2 THR A 4 12.466 -6.078 -6.178 1.00 0.00 C ATOM 0 H THR A 4 10.110 -7.152 -7.910 1.00 0.00 H new ATOM 0 HA THR A 4 11.613 -4.655 -8.218 1.00 0.00 H new ATOM 0 HB THR A 4 13.611 -6.099 -8.011 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.243 -8.284 -7.342 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.241 -6.580 -5.599 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.554 -5.000 -6.044 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.486 -6.407 -5.834 1.00 0.00 H new ATOM 56 N ILE A 5 10.787 -6.697 -10.551 1.00 0.00 N ATOM 57 CA ILE A 5 10.933 -7.018 -11.954 1.00 0.00 C ATOM 58 C ILE A 5 9.640 -6.669 -12.629 1.00 0.00 C ATOM 59 O ILE A 5 8.612 -6.491 -11.977 1.00 0.00 O ATOM 60 CB ILE A 5 11.222 -8.476 -12.210 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.117 -9.360 -11.601 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.606 -8.791 -11.626 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.275 -10.833 -11.978 1.00 0.00 C ATOM 0 H ILE A 5 9.921 -7.018 -10.119 1.00 0.00 H new ATOM 0 HA ILE A 5 11.782 -6.454 -12.339 1.00 0.00 H new ATOM 0 HB ILE A 5 11.230 -8.688 -13.279 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.134 -9.262 -10.516 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.144 -9.004 -11.938 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.842 -9.841 -11.797 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.356 -8.167 -12.111 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.603 -8.589 -10.555 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.472 -11.413 -11.524 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.230 -10.938 -13.062 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.236 -11.200 -11.617 1.00 0.00 H new ATOM 75 N SER A 6 9.674 -6.564 -13.979 1.00 0.00 N ATOM 76 CA SER A 6 8.474 -6.229 -14.715 1.00 0.00 C ATOM 77 C SER A 6 8.037 -7.475 -15.432 1.00 0.00 C ATOM 78 O SER A 6 8.673 -8.523 -15.327 1.00 0.00 O ATOM 79 CB SER A 6 8.689 -5.122 -15.767 1.00 0.00 C ATOM 80 OG SER A 6 7.439 -4.552 -16.140 1.00 0.00 O ATOM 0 H SER A 6 10.506 -6.706 -14.551 1.00 0.00 H new ATOM 0 HA SER A 6 7.735 -5.855 -14.006 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.344 -4.349 -15.365 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.185 -5.535 -16.645 1.00 0.00 H new ATOM 0 HG SER A 6 7.586 -3.849 -16.807 1.00 0.00 H new ATOM 86 N GLY A 7 6.916 -7.378 -16.193 1.00 0.00 N ATOM 87 CA GLY A 7 6.424 -8.533 -16.913 1.00 0.00 C ATOM 88 C GLY A 7 5.865 -9.473 -15.895 1.00 0.00 C ATOM 89 O GLY A 7 5.937 -10.691 -16.047 1.00 0.00 O ATOM 0 H GLY A 7 6.364 -6.528 -16.309 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.658 -8.242 -17.632 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.227 -9.007 -17.477 1.00 0.00 H new ATOM 93 N CYS A 8 5.285 -8.911 -14.815 1.00 0.00 N ATOM 94 CA CYS A 8 4.727 -9.739 -13.777 1.00 0.00 C ATOM 95 C CYS A 8 3.414 -10.265 -14.270 1.00 0.00 C ATOM 96 O CYS A 8 2.714 -9.610 -15.039 1.00 0.00 O ATOM 97 CB CYS A 8 4.472 -8.982 -12.464 1.00 0.00 C ATOM 98 SG CYS A 8 6.023 -8.603 -11.614 1.00 0.00 S ATOM 0 H CYS A 8 5.201 -7.907 -14.658 1.00 0.00 H new ATOM 0 HA CYS A 8 5.448 -10.528 -13.562 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.934 -8.057 -12.673 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.835 -9.581 -11.814 1.00 0.00 H new ATOM 103 N SER A 9 3.058 -11.483 -13.819 1.00 0.00 N ATOM 104 CA SER A 9 1.812 -12.079 -14.229 1.00 0.00 C ATOM 105 C SER A 9 1.223 -12.725 -13.008 1.00 0.00 C ATOM 106 O SER A 9 1.920 -12.977 -12.031 1.00 0.00 O ATOM 107 CB SER A 9 1.975 -13.163 -15.312 1.00 0.00 C ATOM 108 OG SER A 9 2.522 -12.595 -16.494 1.00 0.00 O ATOM 0 H SER A 9 3.618 -12.050 -13.182 1.00 0.00 H new ATOM 0 HA SER A 9 1.184 -11.298 -14.657 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.625 -13.958 -14.947 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.009 -13.617 -15.531 1.00 0.00 H new ATOM 0 HG SER A 9 2.623 -13.292 -17.175 1.00 0.00 H new ATOM 114 N ARG A 10 -0.093 -13.010 -13.047 1.00 0.00 N ATOM 115 CA ARG A 10 -0.737 -13.632 -11.904 1.00 0.00 C ATOM 116 C ARG A 10 -0.233 -15.057 -11.816 1.00 0.00 C ATOM 117 O ARG A 10 -0.318 -15.693 -10.766 1.00 0.00 O ATOM 118 CB ARG A 10 -2.274 -13.678 -12.018 1.00 0.00 C ATOM 119 CG ARG A 10 -2.757 -14.572 -13.166 1.00 0.00 C ATOM 120 CD ARG A 10 -4.285 -14.641 -13.253 1.00 0.00 C ATOM 121 NE ARG A 10 -4.793 -15.368 -12.054 1.00 0.00 N ATOM 122 CZ ARG A 10 -6.138 -15.497 -11.849 1.00 0.00 C ATOM 123 NH1 ARG A 10 -7.020 -14.962 -12.745 1.00 0.00 N ATOM 124 NH2 ARG A 10 -6.600 -16.161 -10.752 1.00 0.00 N ATOM 0 H ARG A 10 -0.706 -12.821 -13.840 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.495 -13.037 -11.023 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.693 -14.041 -11.080 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.653 -12.667 -12.166 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.359 -14.195 -14.108 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.358 -15.577 -13.032 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.708 -13.637 -13.295 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.590 -15.154 -14.165 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.135 -15.770 -11.386 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.675 -14.466 -13.567 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.024 -15.058 -12.592 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.942 -16.562 -10.084 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.604 -16.257 -10.599 1.00 0.00 H new ATOM 138 N ALA A 11 0.314 -15.576 -12.935 1.00 0.00 N ATOM 139 CA ALA A 11 0.813 -16.937 -12.939 1.00 0.00 C ATOM 140 C ALA A 11 2.190 -16.920 -12.315 1.00 0.00 C ATOM 141 O ALA A 11 2.768 -17.968 -12.037 1.00 0.00 O ATOM 142 CB ALA A 11 0.940 -17.535 -14.350 1.00 0.00 C ATOM 0 H ALA A 11 0.413 -15.076 -13.819 1.00 0.00 H new ATOM 0 HA ALA A 11 0.101 -17.552 -12.389 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.319 -18.555 -14.280 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.038 -17.543 -14.831 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.630 -16.932 -14.940 1.00 0.00 H new ATOM 148 N ASP A 12 2.738 -15.710 -12.081 1.00 0.00 N ATOM 149 CA ASP A 12 4.053 -15.613 -11.489 1.00 0.00 C ATOM 150 C ASP A 12 3.884 -15.781 -9.995 1.00 0.00 C ATOM 151 O ASP A 12 4.851 -15.988 -9.268 1.00 0.00 O ATOM 152 CB ASP A 12 4.741 -14.252 -11.747 1.00 0.00 C ATOM 153 CG ASP A 12 6.019 -14.399 -12.563 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.195 -15.469 -13.201 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.832 -13.440 -12.559 1.00 0.00 O ATOM 0 H ASP A 12 2.291 -14.818 -12.292 1.00 0.00 H new ATOM 0 HA ASP A 12 4.683 -16.380 -11.938 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.051 -13.592 -12.272 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.973 -13.778 -10.794 1.00 0.00 H new ATOM 160 N CYS A 13 2.623 -15.689 -9.516 1.00 0.00 N ATOM 161 CA CYS A 13 2.362 -15.840 -8.093 1.00 0.00 C ATOM 162 C CYS A 13 2.315 -17.315 -7.806 1.00 0.00 C ATOM 163 O CYS A 13 2.401 -17.741 -6.659 1.00 0.00 O ATOM 164 CB CYS A 13 1.012 -15.223 -7.654 1.00 0.00 C ATOM 165 SG CYS A 13 0.886 -15.058 -5.832 1.00 0.00 S ATOM 0 H CYS A 13 1.797 -15.515 -10.089 1.00 0.00 H new ATOM 0 HA CYS A 13 3.148 -15.320 -7.546 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.896 -14.242 -8.115 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.194 -15.845 -8.018 1.00 0.00 H new ATOM 170 N LEU A 14 2.174 -18.127 -8.873 1.00 0.00 N ATOM 171 CA LEU A 14 2.107 -19.557 -8.694 1.00 0.00 C ATOM 172 C LEU A 14 3.521 -20.086 -8.720 1.00 0.00 C ATOM 173 O LEU A 14 3.757 -21.272 -8.495 1.00 0.00 O ATOM 174 CB LEU A 14 1.310 -20.260 -9.802 1.00 0.00 C ATOM 175 CG LEU A 14 -0.176 -19.873 -9.784 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.851 -20.182 -11.124 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.916 -20.547 -8.616 1.00 0.00 C ATOM 0 H LEU A 14 2.107 -17.809 -9.840 1.00 0.00 H new ATOM 0 HA LEU A 14 1.600 -19.757 -7.750 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.738 -20.006 -10.772 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.404 -21.340 -9.685 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.232 -18.795 -9.630 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.902 -19.896 -11.077 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.358 -19.621 -11.918 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.775 -21.249 -11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.965 -20.252 -8.632 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.842 -21.630 -8.715 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.466 -20.237 -7.673 1.00 0.00 H new ATOM 189 N LEU A 15 4.498 -19.195 -8.999 1.00 0.00 N ATOM 190 CA LEU A 15 5.876 -19.619 -9.038 1.00 0.00 C ATOM 191 C LEU A 15 6.516 -19.118 -7.775 1.00 0.00 C ATOM 192 O LEU A 15 6.264 -18.001 -7.341 1.00 0.00 O ATOM 193 CB LEU A 15 6.658 -19.053 -10.235 1.00 0.00 C ATOM 194 CG LEU A 15 6.113 -19.551 -11.583 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.806 -18.850 -12.760 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.226 -21.081 -11.700 1.00 0.00 C ATOM 0 H LEU A 15 4.344 -18.206 -9.193 1.00 0.00 H new ATOM 0 HA LEU A 15 5.899 -20.704 -9.136 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.616 -17.964 -10.210 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.707 -19.334 -10.145 1.00 0.00 H new ATOM 0 HG LEU A 15 5.055 -19.294 -11.624 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.398 -19.225 -13.698 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.637 -17.775 -12.694 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.877 -19.051 -12.724 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.832 -21.402 -12.664 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.272 -21.376 -11.619 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.654 -21.550 -10.900 1.00 0.00 H new ATOM 208 N THR A 16 7.378 -19.956 -7.159 1.00 0.00 N ATOM 209 CA THR A 16 8.024 -19.557 -5.932 1.00 0.00 C ATOM 210 C THR A 16 9.385 -19.021 -6.279 1.00 0.00 C ATOM 211 O THR A 16 10.099 -18.508 -5.417 1.00 0.00 O ATOM 212 CB THR A 16 8.209 -20.699 -4.965 1.00 0.00 C ATOM 213 OG1 THR A 16 9.009 -21.721 -5.560 1.00 0.00 O ATOM 214 CG2 THR A 16 6.830 -21.257 -4.596 1.00 0.00 C ATOM 0 H THR A 16 7.625 -20.886 -7.496 1.00 0.00 H new ATOM 0 HA THR A 16 7.388 -18.815 -5.450 1.00 0.00 H new ATOM 0 HB THR A 16 8.716 -20.345 -4.068 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.125 -22.457 -4.924 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.948 -22.085 -3.896 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.232 -20.472 -4.133 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.328 -21.612 -5.496 1.00 0.00 H new ATOM 222 N HIS A 17 9.773 -19.128 -7.561 1.00 0.00 N ATOM 223 CA HIS A 17 11.073 -18.644 -7.965 1.00 0.00 C ATOM 224 C HIS A 17 10.872 -17.335 -8.682 1.00 0.00 C ATOM 225 O HIS A 17 11.825 -16.733 -9.172 1.00 0.00 O ATOM 226 CB HIS A 17 11.805 -19.599 -8.920 1.00 0.00 C ATOM 227 CG HIS A 17 12.147 -20.919 -8.291 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.443 -21.163 -7.842 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.355 -22.007 -8.060 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.391 -22.391 -7.352 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.162 -22.938 -7.462 1.00 0.00 N ATOM 0 H HIS A 17 9.211 -19.537 -8.307 1.00 0.00 H new ATOM 0 HA HIS A 17 11.684 -18.548 -7.067 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.182 -19.773 -9.797 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.721 -19.122 -9.269 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.307 -22.112 -8.300 1.00 0.00 H new ATOM 0 HE1 HIS A 17 14.237 -22.899 -6.913 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.886 -23.871 -7.157 1.00 0.00 H new ATOM 239 N ARG A 18 9.606 -16.863 -8.755 1.00 0.00 N ATOM 240 CA ARG A 18 9.342 -15.616 -9.435 1.00 0.00 C ATOM 241 C ARG A 18 8.497 -14.757 -8.519 1.00 0.00 C ATOM 242 O ARG A 18 8.300 -13.572 -8.775 1.00 0.00 O ATOM 243 CB ARG A 18 8.575 -15.798 -10.750 1.00 0.00 C ATOM 244 CG ARG A 18 9.415 -16.489 -11.830 1.00 0.00 C ATOM 245 CD ARG A 18 10.427 -15.542 -12.488 1.00 0.00 C ATOM 246 NE ARG A 18 9.679 -14.584 -13.353 1.00 0.00 N ATOM 247 CZ ARG A 18 10.356 -13.647 -14.082 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.719 -13.585 -14.017 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.669 -12.773 -14.874 1.00 0.00 N ATOM 0 H ARG A 18 8.787 -17.325 -8.358 1.00 0.00 H new ATOM 0 HA ARG A 18 10.303 -15.161 -9.674 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.675 -16.385 -10.564 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.250 -14.824 -11.115 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.946 -17.332 -11.388 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.753 -16.895 -12.595 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.994 -15.004 -11.728 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.146 -16.107 -13.081 1.00 0.00 H new ATOM 0 HE ARG A 18 8.661 -14.628 -13.400 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.232 -14.238 -13.424 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.224 -12.886 -14.561 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.651 -12.820 -14.921 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.173 -12.073 -15.418 1.00 0.00 H new ATOM 263 N LYS A 19 7.977 -15.355 -7.419 1.00 0.00 N ATOM 264 CA LYS A 19 7.151 -14.588 -6.498 1.00 0.00 C ATOM 265 C LYS A 19 8.052 -13.620 -5.773 1.00 0.00 C ATOM 266 O LYS A 19 7.599 -12.601 -5.263 1.00 0.00 O ATOM 267 CB LYS A 19 6.433 -15.458 -5.441 1.00 0.00 C ATOM 268 CG LYS A 19 7.406 -16.119 -4.458 1.00 0.00 C ATOM 269 CD LYS A 19 6.724 -17.177 -3.582 1.00 0.00 C ATOM 270 CE LYS A 19 5.801 -16.563 -2.530 1.00 0.00 C ATOM 271 NZ LYS A 19 5.195 -17.624 -1.693 1.00 0.00 N ATOM 0 H LYS A 19 8.117 -16.333 -7.166 1.00 0.00 H new ATOM 0 HA LYS A 19 6.377 -14.093 -7.085 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.727 -14.840 -4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.852 -16.230 -5.946 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.221 -16.582 -5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.849 -15.354 -3.820 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.148 -17.852 -4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.486 -17.778 -3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.364 -15.872 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.017 -15.984 -3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.570 -17.192 -0.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.642 -18.267 -2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.947 -18.159 -1.213 1.00 0.00 H new ATOM 285 N GLN A 20 9.360 -13.938 -5.713 1.00 0.00 N ATOM 286 CA GLN A 20 10.287 -13.063 -5.033 1.00 0.00 C ATOM 287 C GLN A 20 10.435 -11.814 -5.872 1.00 0.00 C ATOM 288 O GLN A 20 10.483 -10.702 -5.348 1.00 0.00 O ATOM 289 CB GLN A 20 11.684 -13.681 -4.847 1.00 0.00 C ATOM 290 CG GLN A 20 11.677 -14.856 -3.859 1.00 0.00 C ATOM 291 CD GLN A 20 13.096 -15.392 -3.742 1.00 0.00 C ATOM 292 OE1 GLN A 20 14.053 -14.630 -3.642 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.238 -16.739 -3.753 1.00 0.00 N ATOM 0 H GLN A 20 9.774 -14.776 -6.121 1.00 0.00 H new ATOM 0 HA GLN A 20 9.887 -12.864 -4.039 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.058 -14.023 -5.812 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.373 -12.915 -4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.313 -14.530 -2.885 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.003 -15.639 -4.206 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.417 -17.338 -3.838 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.166 -17.155 -3.676 1.00 0.00 H new ATOM 302 N GLY A 21 10.515 -11.988 -7.214 1.00 0.00 N ATOM 303 CA GLY A 21 10.667 -10.841 -8.090 1.00 0.00 C ATOM 304 C GLY A 21 9.341 -10.138 -8.160 1.00 0.00 C ATOM 305 O GLY A 21 9.266 -8.916 -8.035 1.00 0.00 O ATOM 0 H GLY A 21 10.476 -12.891 -7.686 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.436 -10.169 -7.709 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.984 -11.158 -9.083 1.00 0.00 H new ATOM 309 N CYS A 22 8.256 -10.914 -8.362 1.00 0.00 N ATOM 310 CA CYS A 22 6.941 -10.315 -8.452 1.00 0.00 C ATOM 311 C CYS A 22 6.231 -10.627 -7.183 1.00 0.00 C ATOM 312 O CYS A 22 5.475 -11.589 -7.102 1.00 0.00 O ATOM 313 CB CYS A 22 6.101 -10.863 -9.611 1.00 0.00 C ATOM 314 SG CYS A 22 6.816 -10.413 -11.212 1.00 0.00 S ATOM 0 H CYS A 22 8.278 -11.929 -8.462 1.00 0.00 H new ATOM 0 HA CYS A 22 7.069 -9.246 -8.625 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.033 -11.948 -9.533 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.085 -10.474 -9.542 1.00 0.00 H new ATOM 319 N GLN A 23 6.455 -9.797 -6.153 1.00 0.00 N ATOM 320 CA GLN A 23 5.815 -10.026 -4.884 1.00 0.00 C ATOM 321 C GLN A 23 4.559 -9.187 -4.849 1.00 0.00 C ATOM 322 O GLN A 23 3.584 -9.535 -4.187 1.00 0.00 O ATOM 323 CB GLN A 23 6.697 -9.624 -3.685 1.00 0.00 C ATOM 324 CG GLN A 23 6.634 -8.119 -3.377 1.00 0.00 C ATOM 325 CD GLN A 23 7.833 -7.758 -2.518 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.752 -7.736 -1.294 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.982 -7.464 -3.178 1.00 0.00 N ATOM 0 H GLN A 23 7.066 -8.981 -6.188 1.00 0.00 H new ATOM 0 HA GLN A 23 5.612 -11.093 -4.796 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.382 -10.184 -2.804 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.730 -9.905 -3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.641 -7.542 -4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.707 -7.876 -2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.007 -7.494 -4.197 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.821 -7.213 -2.655 1.00 0.00 H new ATOM 336 N LYS A 24 4.571 -8.053 -5.577 1.00 0.00 N ATOM 337 CA LYS A 24 3.414 -7.179 -5.594 1.00 0.00 C ATOM 338 C LYS A 24 2.327 -7.857 -6.391 1.00 0.00 C ATOM 339 O LYS A 24 1.147 -7.762 -6.059 1.00 0.00 O ATOM 340 CB LYS A 24 3.694 -5.812 -6.247 1.00 0.00 C ATOM 341 CG LYS A 24 2.473 -4.890 -6.226 1.00 0.00 C ATOM 342 CD LYS A 24 2.751 -3.536 -6.880 1.00 0.00 C ATOM 343 CE LYS A 24 1.528 -2.618 -6.871 1.00 0.00 C ATOM 344 NZ LYS A 24 1.850 -1.323 -7.511 1.00 0.00 N ATOM 0 H LYS A 24 5.358 -7.738 -6.145 1.00 0.00 H new ATOM 0 HA LYS A 24 3.128 -6.997 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.520 -5.327 -5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.012 -5.964 -7.278 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.645 -5.376 -6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.157 -4.734 -5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.573 -3.046 -6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.076 -3.693 -7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.703 -3.096 -7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.198 -2.452 -5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.996 -0.730 -7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.588 -0.838 -6.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.192 -1.490 -8.479 1.00 0.00 H new ATOM 358 N THR A 25 2.716 -8.565 -7.470 1.00 0.00 N ATOM 359 CA THR A 25 1.724 -9.224 -8.305 1.00 0.00 C ATOM 360 C THR A 25 1.288 -10.482 -7.601 1.00 0.00 C ATOM 361 O THR A 25 0.209 -11.009 -7.861 1.00 0.00 O ATOM 362 CB THR A 25 2.252 -9.606 -9.684 1.00 0.00 C ATOM 363 OG1 THR A 25 1.243 -9.395 -10.668 1.00 0.00 O ATOM 364 CG2 THR A 25 2.680 -11.088 -9.675 1.00 0.00 C ATOM 0 H THR A 25 3.684 -8.687 -7.768 1.00 0.00 H new ATOM 0 HA THR A 25 0.904 -8.522 -8.457 1.00 0.00 H new ATOM 0 HB THR A 25 3.113 -8.983 -9.927 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.590 -9.641 -11.551 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.058 -11.364 -10.660 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.463 -11.236 -8.931 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.822 -11.713 -9.428 1.00 0.00 H new ATOM 372 N CYS A 26 2.131 -10.987 -6.685 1.00 0.00 N ATOM 373 CA CYS A 26 1.787 -12.194 -5.977 1.00 0.00 C ATOM 374 C CYS A 26 0.822 -11.808 -4.877 1.00 0.00 C ATOM 375 O CYS A 26 -0.083 -12.563 -4.538 1.00 0.00 O ATOM 376 CB CYS A 26 3.006 -12.887 -5.337 1.00 0.00 C ATOM 377 SG CYS A 26 2.782 -14.706 -5.205 1.00 0.00 S ATOM 0 H CYS A 26 3.031 -10.577 -6.434 1.00 0.00 H new ATOM 0 HA CYS A 26 1.358 -12.898 -6.690 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.895 -12.675 -5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.178 -12.471 -4.344 1.00 0.00 H new ATOM 382 N GLY A 27 1.011 -10.597 -4.297 1.00 0.00 N ATOM 383 CA GLY A 27 0.123 -10.153 -3.241 1.00 0.00 C ATOM 384 C GLY A 27 0.836 -10.357 -1.939 1.00 0.00 C ATOM 385 O GLY A 27 0.234 -10.279 -0.871 1.00 0.00 O ATOM 0 H GLY A 27 1.752 -9.942 -4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.138 -9.103 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.809 -10.718 -3.261 1.00 0.00 H new ATOM 389 N LEU A 28 2.157 -10.628 -2.006 1.00 0.00 N ATOM 390 CA LEU A 28 2.920 -10.838 -0.792 1.00 0.00 C ATOM 391 C LEU A 28 2.936 -9.533 -0.042 1.00 0.00 C ATOM 392 O LEU A 28 2.840 -9.506 1.183 1.00 0.00 O ATOM 393 CB LEU A 28 4.380 -11.250 -1.051 1.00 0.00 C ATOM 394 CG LEU A 28 4.498 -12.670 -1.621 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.931 -12.965 -2.093 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.016 -13.720 -0.607 1.00 0.00 C ATOM 0 H LEU A 28 2.692 -10.702 -2.872 1.00 0.00 H new ATOM 0 HA LEU A 28 2.448 -11.650 -0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.835 -10.544 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.942 -11.188 -0.119 1.00 0.00 H new ATOM 0 HG LEU A 28 3.846 -12.731 -2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.982 -13.978 -2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.211 -12.255 -2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.618 -12.871 -1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.112 -14.715 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.622 -13.658 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.972 -13.532 -0.357 1.00 0.00 H new ATOM 408 N CYS A 29 3.064 -8.414 -0.781 1.00 0.00 N ATOM 409 CA CYS A 29 3.090 -7.121 -0.140 1.00 0.00 C ATOM 410 C CYS A 29 2.367 -6.144 -1.069 1.00 0.00 C ATOM 411 O CYS A 29 2.786 -6.035 -2.253 1.00 0.00 O ATOM 412 CB CYS A 29 4.518 -6.585 0.100 1.00 0.00 C ATOM 413 SG CYS A 29 4.500 -5.076 1.112 1.00 0.00 S ATOM 414 OXT CYS A 29 1.388 -5.499 -0.605 1.00 0.00 O ATOM 0 H CYS A 29 3.148 -8.395 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 29 2.617 -7.219 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.117 -7.350 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.996 -6.377 -0.857 1.00 0.00 H new ATOM 0 HG CYS A 29 5.718 -4.660 1.292 1.00 0.00 H new